vasptools Installations on Tetralith & Sigma

These scripts are generally maintained by Peter Larsson (pla@nsc.liu.se).

OBS: Some parts might need to be updated for Tetralith / Sigma usage.

Brief description of the tools:

• vaspcheck: checks VASP input files for common errors
• grad2: prints a summary of VASP relaxation runs, condensed info from OUTCAR/OSZICAR
• vasp2cif: converts POSCAR/CONTCAR to CIF-compatible files for visualization
• save: use this to restart a VASP relaxation, it copies CONTCAR to POSCAR and saves intermediate files.
• supersize: makes supercells from POSCAR/CONTCAR files
• aflow/aconvasp: a high-throughput framework for VASP with associated utilities.

Some of the scripts are further documented on Peter Larsson’s web page:

http://www.nsc.liu.se/~pla/vasptools/

Aflow and Aconvasp are documented here:

http://materials.duke.edu/aflow.html

If you use Aflow/aconvasp, you should cite their paper:

S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).

A note about the version numbers: I bump the version number (0.1,0.2,…) each time I install a new version of any of the scripts included. In general, you want to use the latest versions, which you get either by loading the vasptools module or putting /software/sse/manual/vasptools/default/ in your PATH.

Note that vasp2cif will not preserve symmetries from VASP - the output CIF is always in P1 symmetry. If you have the FINDSYM program by Harold Stokes et al. installed, vasp2cif will attempt to use that to find any symmetries. It is available on NSC by the module

module add isotropy/9.0 vasptools/0.3

to use it, cite: “ISOTROPY Software Suite, iso.byu.edu.”